2-(1,4-dimethylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 603484
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: C(=O)(CC1N(CCN(C1)C)C)N(Cc1ncccc1)Cc1ccc(F)cc1
• Canonical SMILES: CN1CCN(C(C1)CC(=O)N(Cc1ccccn1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C21H27FN4O/c1-24-11-12-25(2)20(16-24)13-21(27)26(15-19-5-3-4-10-23-19)14-17-6-8-18(22)9-7-17/h3-10,20H,11-16H2,1-2H3
• InChIKey: RFYOCGSBDKRRAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,4-dimethylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-(1,4-dimethylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-(1,4-dimethylpiperazin-2-yl)-N-(4-fluorobenzyl)-N-(pyridin-2-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9977422
• LogD (pH = 7.4): 0.76600736
• Log P: 1.9079093
• 摩尔折射率: 104.8705 cm^3
• 极化性: 40.615997 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.69
• LOG S: -1.19
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6